CID 54717547

Schembl13917584

Structural Information

Molecular Formula
C18H20ClN3O4
SMILES
CC1=C(C=C(C=C1)CNC(=O)C2=C(C(=O)N3CCOC(C3=N2)(C)C)O)Cl
InChI
InChI=1S/C18H20ClN3O4/c1-10-4-5-11(8-12(10)19)9-20-15(24)13-14(23)16(25)22-6-7-26-18(2,3)17(22)21-13/h4-5,8,23H,6-7,9H2,1-3H3,(H,20,24)
InChIKey
CDXQJAFRKMMVJF-UHFFFAOYSA-N
Compound name
N-[(3-chloro-4-methylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

377.11423 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12151 186.6
[M+Na]+ 400.10345 196.7
[M-H]- 376.10695 191.5
[M+NH4]+ 395.14805 198.0
[M+K]+ 416.07739 192.4
[M+H-H2O]+ 360.11149 178.3
[M+HCOO]- 422.11243 197.9
[M+CH3COO]- 436.12808 218.4
[M+Na-2H]- 398.08890 189.9
[M]+ 377.11368 190.8
[M]- 377.11478 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe